MMPBSA.py -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp com_wat.prmtop -cp com.prmtop -rp rec.prmtop -lp lig.prmtop -y ../prod3.mdcrd -do decomp.dat -eo energy.csv -deo dec_energies.csv &
这是我运行的命令
出错信息如下：
Reading command-line arguments and input files...
Loading and checking parameter files for compatibility...
PrmtopError: Complex natom != receptor natom + ligand natom
Exiting. All files have been retained.
